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Simulation report

Technical information

General information

Name: M2 muscarinic acetylcholine receptor (apoform)

PDB id: 5ZKC

Activation state: Inactive

Description: Classical unbiased (NVT ensemble) complex flexibility assay.

Submitted by: Brian Medel, IMIM

System setup

Solvent type: TIP3P

Membrane type: Homogeneous

Membrane composition: POPC

Ionic composition: Sodium ion (156 mM), Chloride (200 mM)

Number of molecules:

Water: 19997

POPC: 226

Chloride: 72

Sodium ion: 56

Muscarinic acetylcholine receptor M2: 1

Total number of atoms: 95404

Simulation details

Software and version: ACEMD3, GPUGRID

Forcefield and version: CHARMM, c36 Jul 2020

Time step : 4.0 fs

Delta : 0.2 ns

Replicates: 3

Accumulated simulation time: 1.5 µs

Additonal parameters: Available at "Simulation protocol & starting files"

Simulation components

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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(226 molecules)

Sodium ion

Specific State ID: 5153

(56 molecules)



Specific State ID: 5154

(72 molecules)



Specific State ID: 5151

(19997 molecules)